74137
 OpenBabel05082101303D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -1.6210   -0.5887   -0.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311    1.3987    0.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789   -0.9040    0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5319   -0.7681    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683    0.4584    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4678    0.0853    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    0.3229    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899   -0.3260   -1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229   -1.9099   -0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494    2.2315   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -1.3946   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687   -1.5606    1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393   -0.2770    2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382   -1.7630    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980    0.9559    1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    1.1215   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465    0.1732    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381    1.3196   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085   -0.2634    0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870   -0.2399   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570   -1.3935   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    0.1596   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457   -2.2136   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9217   -1.9610    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204   -2.6159   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044    3.2299   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7564    2.3079   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957    1.8507   -1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
74137

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
100
95
79
9
101
48
86
23
102
1
72
90
5
66
27
75
62
99
42
93
91
16
49
88
83
45
53
96
98
4
46
80
64
3
50
89
85
87
51
94
76
25
69
61
97
22
11
78
15
63
6
60
67
12
8
92
58
21
81
19
70
37
55
52
44
26
68
57
73
13
30
47
32
56
43
36
82
10
39
35
33
40
77
65
29
54
24
71
84
17
38
20
7
31
74
41
34
59
14
18
28

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
10 0.28
2 -0.56
6 0.56
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
4 3 4 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000121990000005F

>  <PUBCHEM_MMFF94_ENERGY>
24.1431

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.344

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17901681671323655777
12716758 59 18200309910053778794
12897270 3 18340759442189849654
12932764 1 18342186548622509986
15775835 57 18116152160445648636
18342897 96 18114467747122824276
19837323 101 18187656773106700664
20653085 51 18337965471643300408
20711985 344 18271231781758363791
21524375 3 17899976023904436281
228727 97 18040988574929111587
23235687 12 17988651830163379136
5084963 1 18131354154419164986
53812653 217 18409166576171929699
8030462 33 18113054943833125658

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.16
1.88
1.21
3.13
0.66
-0.06
-0.08
-1.51
-1.85
-0.39
0.23
-0.29
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
347.695

>  <PUBCHEM_SHAPE_VOLUME>
125.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
